Table 2. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Thiolase, apo (PDB entry 5f0v) | Thiolase, CoA complex (PDB entry 5f38) | |
|---|---|---|
| Data collection | ||
| Space group | C2 | P212121 |
| Wavelength (Å) | 0.95 | 1.54 |
| Resolution (Å) | 35.65–1.89 (1.9–1.8) | 36.86–1.90 (1.94–1.90) |
| Unit-cell parameters (Å, °) | a = 190.93, b = 75.31, c = 147.41, α = γ = 90.0, β = 131.4 | a = 73.72, b = 76.03, c = 266.42, α = β = γ = 90.0 |
| Observed reflections | 548625 (61588) | 1904480 (72292) |
| Unique reflections | 135774 (17322) | 150897 (7148) |
| Data completeness (%) | 99.4 (97.2) | 99.5 (96.2) |
| 〈I/σ(I)〉 | 7.1 (2.5) | 6.2 (2.1) |
| Multiplicity | 4.6 (4.3) | 12.6 (10) |
| R merge † (%) | 14.8 (42.0) | 11.7 (79.4) |
| Protomers in the asymmetric unit | 4 | 4 |
| Refinement | ||
| Wilson B factor (Å2) | 18.9 | 17.1 |
| Average B factor (Å2) | ||
| Protein atoms | 17 | 11.86 |
| Ligands (CoA) | — | 35 |
| Water | 37 | 46 |
| No. of molecules | ||
| Amino acids | 1579 | 1577 |
| Ligands | 17 | 49 |
| Waters | 1134 | 1125 |
| R work ‡ (%) | 16.1 | 19.6 |
| R free § (%) | 19.6 | 23.5 |
| R.m.s.d., bonds (Å) | 0.018 | 0.016 |
| R.m.s.d., angles (°) | 1.78 | 1.71 |
| Ramachandran plot | ||
| Favoured (%) | 96.7 | 95.9 |
| Allowed (%) | 3.0 | 3.64 |
| Outliers (%) | 0.3 | 0.46 |
†
R
merge = 
, where I
i(hkl) is the intensity of the ith measurement of reflection hkl and 〈I(hkl)〉 is its mean intensity.
‡
R
work = 
, where F
obs and F
calc are the observed and calculated structure factors, respectively.
§
R free is calculated using a randomly selected subset of the R work data (5%) which were excluded from refinement.